2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide

C14H13F4N3O — CID 122640508

IUPAC2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1F)N(C)C
InChIInChI=1S/C14H13F4N3O/c1-8(21(2)3)10(7-19)13(22)20-12-5-4-9(6-11(12)15)14(16,17)18/h4-6H,1-3H3,(H,20,22)
InChIKeyNZEXCUZYTGZUCY-UHFFFAOYSA-N
MW315.27 g/mol
LogP3.14
Rot. Bonds3

About 2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide

2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 122640508) has the molecular formula C14H13F4N3O and a molecular weight of 315.27 g/mol. Its IUPAC name is 2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID122640508
Molecular FormulaC14H13F4N3O
Molecular Weight315.27 g/mol
Exact Mass315.10
IUPAC Name2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1F)N(C)C
InChIInChI=1S/C14H13F4N3O/c1-8(21(2)3)10(7-19)13(22)20-12-5-4-9(6-11(12)15)14(16,17)18/h4-6H,1-3H3,(H,20,22)
InChIKeyNZEXCUZYTGZUCY-UHFFFAOYSA-N
XLogP3.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide
CID 63037708
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 152757522
2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide
CID 3329094
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 170783845
2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 143016974
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of 2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide (CID 122640508) is 2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for 2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for 2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide is CC(=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1F)N(C)C.
What is the InChIKey of 2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is NZEXCUZYTGZUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3O/c1-8(21(2)3)10(7-19)13(22)20-12-5-4-9(6-11(12)15)14(16,17)18/h4-6H,1-3H3,(H,20,22).
What are the key properties of 2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide?
2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 315.27 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 122640508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).